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1 papers
Dutta B., Hazra A., Dey A. et al. · Crystal Growth and Design · 2020
Reported here: Compound 1 and epNAC DFT model set
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Compound 1 and epNAC DFT model set2020 · Construction of a Succinate-Bridged Cd(II)-Based Two-Dimensional Coordination Polymer for Efficient Optoelectronic Device Fabrication and Explosive Sensing Application | Model systems: compound 1, NB, 4-NP, 1,3-DNB, 4-NBA, 3,4-DNT, 3,5-DNBA, TNPCd(II) in compound 1 model; none for molecular analytes. · Compound 1 framework plus nitroaromatic analytes modelled for HOMO/LUMO comparison. | unknown · Model SystemDFT model set used to rationalise fluorescence quenching via PET/ICT/RET pathways. | 772 · Sensing of epNACs · Figure 13 |